20279-29-2

异丁酸苯酯(20279-29-2)质谱(MS)

产品名称:异丁酸苯酯

CAS:20279-29-2

分子式:C10H12O2

分子量: 164.2

InChI:InChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey: PIZOACXKIKXRDJ-UHFFFAOYSA-N

Smiles:C(OC1=CC=CC=C1)(=O)C(C)C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-8105          
phenyl isobutyrate
C10H12O2            (Mass of molecular ion:    164)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      27.0       4.8
      28.0       1.4
      38.0       1.3
      39.0       9.3
      40.0       2.2
      41.0       8.3
      42.0       5.1
      43.0      81.5
      44.0       3.1
      50.0       1.0
      51.0       3.3
      55.0       2.8
      63.0       1.8
      65.0       8.5
      66.0       7.2
      70.0      77.2
      71.0      63.2
      72.0       2.9
      77.0       7.6
      93.0       1.4
      94.0     100.0
      95.0       8.2
     121.0       1.1
     164.0      28.6
     165.0       4.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
phenyl isobutyrate

    Assign.     Shift(ppm)

      A             7.344
      B             7.191
      C             7.059
      D             2.776
      E             1.296

     Hz     ppm     Int.

   2943.73   7.366     84
   2941.77   7.361     41
   2937.50   7.351     53
   2936.28   7.348    148
   2935.55   7.346    143
   2933.23   7.340     30
   2929.81   7.331     58
   2927.98   7.327    143
   2881.47   7.210     42
   2880.25   7.207    102
   2879.15   7.205     50
   2874.51   7.193     37
   2872.92   7.189    105
   2871.34   7.185     39
   2866.58   7.173     30
   2865.48   7.170     53
   2827.64   7.076     32
   2827.15   7.075     33
   2825.93   7.072    155
   2824.71   7.068    195
   2822.63   7.063     55
   2819.21   7.055     54
   2818.36   7.053     88
   2817.26   7.050    166
   2816.16   7.047    148
   1123.90   2.813     34
   1116.82   2.795     86
   1109.86   2.778    117
   1102.91   2.760     91
   1095.83   2.742     39
    521.73   1.306    943
    519.41   1.300     50
    514.77   1.289   1000
    512.45   1.283     68

in CDCl3